1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methyl-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 674538
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: C(=O)(C(CN1CCOCC1)C)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C(CN1CCOCC1)C
• InChI: InChI=1S/C20H30FN3O2/c1-17(15-23-11-13-26-14-12-23)20(25)24-8-2-7-22(9-10-24)16-18-3-5-19(21)6-4-18/h3-6,17H,2,7-16H2,1H3
• InChIKey: PEMRYKPSICORFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methyl-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methyl-3-(morpholin-4-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-4-[2-methyl-3-(4-morpholinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0952044
• LogD (pH = 7.4): 1.0648983
• Log P: 1.6443152
• 摩尔折射率: 101.7812 cm^3
• 极化性: 39.261814 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5